Coarse-grained simulations of an ionic liquid-based capacitor: I. Density, ion size, and valency effects

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10218524" target="_blank" >RIV/00216208:11310/14:10218524 - isvavai.cz</a>

Výsledek na webu

<a href="http://iopscience.iop.org/0953-8984/26/28/284108/pdf/0953-8984_26_28_284108.pdf" target="_blank" >http://iopscience.iop.org/0953-8984/26/28/284108/pdf/0953-8984_26_28_284108.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/0953-8984/26/28/284108" target="_blank" >10.1088/0953-8984/26/28/284108</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Coarse-grained simulations of an ionic liquid-based capacitor: I. Density, ion size, and valency effects

Popis výsledku v původním jazyce

We introduce a hierarchy of generic coarse-grained models of ionic liquids of increasing complexity. We use them in molecular dynamics simulations to study the differential capacitance of a capacitor consisting of an ionic liquid between two planar electrodes. The primary goal is to explain the complex dependence of the differential capacitance C-d on the electrode potential U in simple terms, e.g. in terms of the size and valency of the ions. For this purpose we introduce the symmetric model A, which qualitatively reproduces the C-d(U) dependence predicted by the mean-field theory but also reveals strong quantitative deviations. We further introduce size asymmetry in model A by increasing the cation size. In model B we vary the cation valency, keepingthe sizes of both ions constant. We show that simultaneous increases in size and valency may compensate for each other, leading to a C-d(U) very similar to that for the symmetric case. We interpret distinct features in C-d(U) on the basi

Název v anglickém jazyce

Coarse-grained simulations of an ionic liquid-based capacitor: I. Density, ion size, and valency effects

Popis výsledku anglicky

We introduce a hierarchy of generic coarse-grained models of ionic liquids of increasing complexity. We use them in molecular dynamics simulations to study the differential capacitance of a capacitor consisting of an ionic liquid between two planar electrodes. The primary goal is to explain the complex dependence of the differential capacitance C-d on the electrode potential U in simple terms, e.g. in terms of the size and valency of the ions. For this purpose we introduce the symmetric model A, which qualitatively reproduces the C-d(U) dependence predicted by the mean-field theory but also reveals strong quantitative deviations. We further introduce size asymmetry in model A by increasing the cation size. In model B we vary the cation valency, keepingthe sizes of both ions constant. We show that simultaneous increases in size and valency may compensate for each other, leading to a C-d(U) very similar to that for the symmetric case. We interpret distinct features in C-d(U) on the basi

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LK21302" target="_blank" >LK21302: Interakce a dynamika v polymerních nanostrukturách</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physics Condensed Matter

ISSN

0953-8984

e-ISSN

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Svazek periodika

26

Číslo periodika v rámci svazku

28

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

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Kód UT WoS článku

000338830300009

EID výsledku v databázi Scopus

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